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Ab initio study of structural, mechanical and electronic properties of 3d transitional metal carbide in cubic rocksalt (rs), zincblende (zb), and cesium chloride (cc) structures by using LDA and GGA Approximation
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This study rigorously investigates three 3d transition metal carbide (TMC) structures via LDA and GGA approximations. It examines cohesive energy (Ecoh), Vickers hardness (Hv), mechanical stability, and electronic properties. Notably, most 3d TMCs exhibit higher cohesive energy than nitrides, and rs-TiC demonstrates a Vickers hardness of 25.66 GPa, outperforming its nitride counterpart. The study employs theoretical calculations to expedite research, revealing mechanical stability in CrC and MnC (GGA) and CrC (LDA in cc structure), while all 3d TMCs in rs and seven in zb structures show stability. Charge transfer and bonding analysis reveal enhanced covalency along the series, influenced by the interplay between p orbitals of carbon and d orbitals of the metal. Most 3d TMCs exhibit metallic properties, excluding zb-TiC and zb-FeC in all phases. An inverse correlation between elastic constant C44 and electronic states near the Fermi level (EF) emerges, guiding applications and design. This study efficiently uncovers 3d TMC properties, offering insights for applications and design.

Publication Date
Tue Nov 25 2025
Journal Name
Inorganic Chemistry Communications
Synthesis, spectroscopic and single-crystal analysis, and DFT studies of N₂O₂ diamine coordination complexes: solvent-driven geometry switching and NLO properties
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The design of coordination compounds with solvent-responsive optical properties remains a central challenge in molecular photonics. Here, we describe the synthesis and full characterisation of a symmetrical tetradentate diamine ligand, 3,3′-((1,2-phenylenebis(azanediyl))- bis(methanylylidene))bis(pentane-2,4-dione) (H₂L), and its neutral square-planar complexes [M(L)] (M(II) = Co, Ni, Cu). The Cu(II) complex crystallised as [Cu(L)]⋅0.5 (pyrazine), adopting a nearly square-planar geometry (τ₄ = 0.06) in the solid state, as confirmed by single-crystal X-ray diffraction. In DMSO solution, UV–Vis spectra revealed reversible axial coordination of two solvent molecules, driving a transformation to a distorted octahedral geometry. Struc

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Preparation and Spectroscopic Studies of Some Metal Ion Complexes of 2-((4-Formyl-3-Hydroxynaphthalen-2-yl) Diazenyl) Benzoic Acid
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New azo ligand 2-((4-formyl-3-hydroxynaphthalen-2-yl) diazenyl) benzoic acid (H2L) was synthesized from the reaction of 2-aminobenzoic acid and2-hydroxy-1-naphthaldehyde. Monomeric complexes of this ligand, of general formulae [MII(L)(H2O)] with (MII = Mn, Co, Ni, Cu, Zn, Pd, Cd and Hg ) were reported. The compounds were isolated and characterized in solid state by using 1H-NMR, FT-IR, UV–Vis and mass spectral studies, elemental microanalysis, metal content, magnetic moment measurements, molar conductance and chloride containing. These studies revealed tetrahedral geometries for all complexes except PdII complex is Square planar. The study of complexes formation via molar ratio of (M:L) as (1:1). Theoretical treatments of compounds in gas

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Publication Date
Tue Jun 01 2010
Journal Name
Al-mustansiriya Journal For Sciences And Education
Synthesis and Identification of metal complexes of 1-phenyl-3,(2-(5-phenyl amine-1,3,4-thiadiazole-2-yl) phenyl thiourea
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Complexes of 1-phenyl-3-(2(-5-(phenyl amino)-1,3,4-thiadiazole-2-yl)phenyl) thiourea have been prepared and characteizedby elemental analysis, Ff-[R, and u.v./ visible spectra moreover,determination of metal content M%o by flame atomic absorptionspectroscopy, molar conductance in DMSO solution and magneticmoments (peffl.The result showed that the ligand (L) was coordinated to Mn+2, Ni+2,Ct+2,2n+2,Cd+2, and Hg+2 ions through the nitrogen atoms and sulpheratoms.From the result obtained, rhe following general formula [MLCl2] hasbeen given for the prepared complexes with an octahedral geometryaround the metal ions for all complexes.where M= Mn+2, Ni+2, cu+2, zn+2, cd+2, and Hg+2 l= l-phenyl-3-(2-(5-(phenyl amino

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Publication Date
Fri Jan 01 2010
Journal Name
Journal Of The College Of Education, Al-mustansiriya University
Synthesis and ldentification of metal complexes of 1- phenyl -3, (2'(S'phenyl amine)'l, 3, 4-thiad iazole'Z'yl) phenyl thiourea.
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Complexes of 1-phenyl-3-(2(-5-(phenyl amino)-1,3,4- thiadiazole-2-yl)phenyl) thiourea have been prepared and characteized by elemental analysis, Ff-[R, and u.v./ visible spectra moreover, determination of metal content M%o by flame atomic absorption spectroscopy, molar conductance in DMSO solution and magnetic moments (peffl. The result showed that the ligand (L) was coordinated to Mn*2, Ni*2, Ct*2,2n*2,Cd*2, and Hg*2 ions through the nitrogen atoms and sulpher atoms. From the result obtained, rhe following general formula [MLClz] has been given for the prepared complexes with an octahedral geometry around the metal ions for all complexes. where M= Mn*2, Ni*2, cu*2, zn*z, cd*z, and Hg*2 l= l-phenyl-3-(2-(5-(phenyl amino)-1, 3,

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Publication Date
Mon Feb 01 2021
Journal Name
Neuroquantology
Study and Investigation of Hard Photons Emission in Heavy Ion Collisions
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This work involves hard photon rate production from quark -gluon plasma QGP interaction in heavy ion collision. Using a quantum chromodynamic model to investigate and calculation of photons rate in 𝑐𝑔 → 𝑠𝑔𝛾 system due to strength coupling, photons rate, temperature of system, flavor number and critical. The photons rate production computed using the perturbative strength models for QGP interactions. The strength coupling was function of temperature of system, flavor number and critical temperature. Its influenced by force with temperature of system, its increased with decreased the temperature and vice versa. The strength coupling has used to examine the confinement and deconfinement of quarks in QGP properties and inf

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Scopus
Publication Date
Wed Nov 17 2021
Journal Name
7th International Conference On Multidisciplinary Sciences (7th Icomus)
A Critical Pragmatic Study of Sarcasms in American and British Interviews
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APDBN Rashid, 7th International Conference on Multidisciplinary Sciences (7th ICOMUS), 2021

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Study of total Immunoglobulin E and Eosinophil count in allergic disease
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The present study aimed to evaluate the levels of total immunoglobulin E and percentage count of eosinophil in some of allergic disease. Blood sample collected from 210 patients (110 female, 100 male) with allergic disease (allergic asthma, allergic rhinitis, and urticaria) their age between 10-70 years and 50 healthy control their age between 23-52 years. A highly significant (P<0.01) increase in the mean serum total IgE in patients with asthma (503.54 ± 63.49 IU/ml), Allergic rhinitis (442.77 ± 95.76 IU/ml) and urticaria (489.53 ± 69.68 IU/ml) as a compared with healthy controls (23.67 ± 5.81 IU/ml).There was a significant difference in percentage count of eosinophil in patients groups allergic asthma 4.37 ± 0.52% ,allergic rhinitis

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Publication Date
Thu Jan 31 2019
Journal Name
Journal Of The College Of Education For Women
Federated states of monks in the holy Quran (Study and analysis)
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Thank God also taught us that thanks . thank meets the blessings and rewards mazidk glory we have no knowledge except what you have taught you Alim hakim , not counted praise you as yourself praised and pray and to recognize the envoy mercy to the worlds , prophet Mohammed and his family and companions and guided to the day of judgment .
But after :
Aware of the interpretation of the most important science needed by Muslims because God Almighty sent down the Quraan to be a way of the life for Muslims is subject to a healing for what is in the breasts and it slaham and flaham and has spared the nation from crisisThe stats of the monks , like other verses talking about Christians and Jews and what they have invented in the religion o

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Publication Date
Fri Mar 25 2022
Journal Name
Nasaq Journal
A Linguistic Study of Paronomasia (Al-Jinās ) in Arabic and English
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Paronomasia is a recognized rhetorical device by which poets could play with words that are similar or identical in form but different in meaning. The present study aims to identify paronomasia in Arabic and English. To achieve the aim of the study, a corpus of selected verses chosen from two famous figures in Arabic and English literatures and analyzed thoroughly. The analysis of data under investigation reveals that paronomasia is a crucial aid used by poets to portrait the real world as imaginative. It further shows that the concept of paronomasia in English is not the same as in Arabic. In English, there are echoes of the Arabic jinās, i.e., there are counterpart usages of similar devices, yet English rhetoricians have not defined or c

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Publication Date
Wed Jan 01 2020
Journal Name
Journal Of Physics Conference Series
Morphological and histological study of trachea in Iraqi Weasel, Herpestes Javanicus
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